(2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

C26H32N2S4 — CID 154720780

IUPAC(2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
SMILESC(C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C=C1SCCCS1)=C1SCCCS1
InChIInChI=1S/C26H32N2S4/c1-2-6-22-20(5-1)21-9-10-28-17-18(7-8-24-29-11-3-12-30-24)19(15-23(28)26(21)27-22)16-25-31-13-4-14-32-25/h1-2,5-6,8,16,18-19,23,27H,3-4,7,9-15,17H2/t18-,19-,23+/m1/s1
InChIKeySJLFVFFHZXITNL-PWHSHALESA-N
MW500.82 g/mol
LogP7.52
Rot. Bonds3

About (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

(2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (PubChem CID 154720780) has the molecular formula C26H32N2S4 and a molecular weight of 500.82 g/mol. Its IUPAC name is (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
PubChem CID154720780
Molecular FormulaC26H32N2S4
Molecular Weight500.82 g/mol
Exact Mass500.14
IUPAC Name(2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
SMILESC(C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C=C1SCCCS1)=C1SCCCS1
InChIInChI=1S/C26H32N2S4/c1-2-6-22-20(5-1)21-9-10-28-17-18(7-8-24-29-11-3-12-30-24)19(15-23(28)26(21)27-22)16-25-31-13-4-14-32-25/h1-2,5-6,8,16,18-19,23,27H,3-4,7,9-15,17H2/t18-,19-,23+/m1/s1
InChIKeySJLFVFFHZXITNL-PWHSHALESA-N
XLogP7.52
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine with MolForge

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Related Compounds

3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
CID 78385380
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
CID 11324299
2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 101208726
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3000341
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3039336
[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
CID 95560164
1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone
CID 10893706
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288

Frequently Asked Questions

What is the IUPAC name of (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The IUPAC name of (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (CID 154720780) is (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.
What is the SMILES notation for (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The canonical SMILES for (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is C(C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C=C1SCCCS1)=C1SCCCS1.
What is the InChIKey of (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The InChIKey is SJLFVFFHZXITNL-PWHSHALESA-N. The full InChI is InChI=1S/C26H32N2S4/c1-2-6-22-20(5-1)21-9-10-28-17-18(7-8-24-29-11-3-12-30-24)19(15-23(28)26(21)27-22)16-25-31-13-4-14-32-25/h1-2,5-6,8,16,18-19,23,27H,3-4,7,9-15,17H2/t18-,19-,23+/m1/s1.
What are the key properties of (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
(2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine has a molecular weight of 500.82 g/mol, XLogP of 7.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,12bS)-3-[2-(1,3-dithian-2-ylidene)ethyl]-2-(1,3-dithian-2-ylidenemethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is sourced from PubChem (CID 154720780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).